3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole

C23H29N3OS — CID 19632697

IUPAC3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1ccccc1C
InChIInChI=1S/C23H29N3OS/c1-6-26-21(15-27-20-13-11-19(12-14-20)23(3,4)5)24-25-22(26)28-16-18-10-8-7-9-17(18)2/h7-14H,6,15-16H2,1-5H3
InChIKeyLBXHYYQKVYFFKO-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.78
Rot. Bonds7

About 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole

3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19632697) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19632697
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1ccccc1C
InChIInChI=1S/C23H29N3OS/c1-6-26-21(15-27-20-13-11-19(12-14-20)23(3,4)5)24-25-22(26)28-16-18-10-8-7-9-17(18)2/h7-14H,6,15-16H2,1-5H3
InChIKeyLBXHYYQKVYFFKO-UHFFFAOYSA-N
XLogP5.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633599
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972
4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 2043078
3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 2038856
4-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19632777
3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
3-[(3-methylphenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304480
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632148
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole
CID 19632150

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 19632697) is 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1ccccc1C.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is LBXHYYQKVYFFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-6-26-21(15-27-20-13-11-19(12-14-20)23(3,4)5)24-25-22(26)28-16-18-10-8-7-9-17(18)2/h7-14H,6,15-16H2,1-5H3.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole?
3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 395.57 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19632697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).